4-methyl-2-[2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]phenyl]phthalazin-1-one

Systemtic Name: 4-methyl-2-[2-nitro-5-[4-(phenylmethyl)sulfonylpiperazin-1-yl]phenyl]phthalazin-1-one Openeye Name: 2-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-phenyl]-4-methyl-phthalazin-1-one CAS Name: 4-methyl-2-[2-nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]-1-phthalazinone IUPAC Name: 2-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]-4-methylphthalazin-1-one Traditional Name: 2-[5-(4-benzylsulfonylpiperazino)-2-nitro-phenyl]-4-methyl-phthalazin-1-one Formula: C26H25N5O5S MolecularWeight: 519.5722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)S(=O)(=O)CC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)S(=O)(=O)CC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C26H25N5O5S/c1-19-22-9-5-6-10-23(22)26(32)30(27-19)25-17-21(11-12-24(25)31(33)34)28-13-15-29(16-14-28)37(35,36)18-20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3